Merge pull request #97 from a-detiste/R2.0-pre

remove Python2 compatibility

periodictable/activation.py

@@ -222,8 +222,6 @@
 #     58Ni (n,alpha)
 
 
-from __future__ import division, print_function
-
 from math import exp, log, expm1
 import os
 
@@ -253,7 +251,7 @@ def IAEA1987_isotopic_abundance(iso):
     except AttributeError:
         return 0
 
-class Sample(object):
+class Sample:
     """
     Sample properties.
 
@@ -454,7 +452,7 @@ def sorted_activity(activity_pair):
     return sorted(activity_pair, key=lambda x: (x[0].isotope, x[0].daughter))
 
 
-class ActivationEnvironment(object):
+class ActivationEnvironment:
     """
     Neutron activation environment.
 
@@ -755,7 +753,7 @@ def activity(isotope, mass, env, exposure, rest_times):
 
     return result
 
-class ActivationResult(object):
+class ActivationResult:
     r"""
     *isotope* :
 

periodictable/core.py

@@ -55,7 +55,6 @@
     periodic table with custom values for the attributes.
 
 """
-from __future__ import print_function
 
 __docformat__ = 'restructuredtext en'
 __all__ = ['delayed_load', 'define_elements', 'get_data_path',
@@ -153,7 +152,7 @@ def setfn(el, value):
             setattr(Ion, p, prop)
 
 # Define the element names from the element table.
-class PeriodicTable(object):
+class PeriodicTable:
     """
     Defines the periodic table of the elements with isotopes.
     Individidual elements are accessed by name, symbol or atomic number.
@@ -413,7 +412,7 @@ def list(self, *props, **kw):
                 #    print "format", format, "args", L
                 #    raise
 
-class IonSet(object):
+class IonSet:
     def __init__(self, element_or_isotope):
         self.element_or_isotope = element_or_isotope
         self.ionset = {}
@@ -426,7 +425,7 @@ def __getitem__(self, charge):
             self.ionset[charge] = Ion(self.element_or_isotope, charge)
         return self.ionset[charge]
 
-class Ion(object):
+class Ion:
     """
     Periodic table entry for an individual ion.
 
@@ -461,7 +460,7 @@ def __reduce__(self):
                                self.element.number,
                                self.charge)
 
-class Isotope(object):
+class Isotope:
     """
     Periodic table entry for an individual isotope.
 
@@ -489,7 +488,7 @@ def __reduce__(self):
                                self.element.number,
                                self.isotope)
 
-class Element(object):
+class Element:
     """
     Periodic table entry for an element.
 

periodictable/cromermann.py

@@ -110,7 +110,7 @@ def fxrayatstol(symbol, stol, charge=None):
     return rv
 
 
-class CromerMannFormula(object):
+class CromerMannFormula:
     """
     Cromer-Mann formula for x-ray scattering factors.
     Coefficient storage and evaluation.

periodictable/fasta.py

@@ -96,7 +96,7 @@ def isotope_substitution(formula, source, target, portion=1):
     return formula.replace(source, target, portion=portion)
 
 # TODO: allow Molecule to be used as compound in formulas.formula()
-class Molecule(object):
+class Molecule:
     """
     Specify a biomolecule by name, chemical formula, cell volume and charge.
 

periodictable/formulas.py

@@ -3,7 +3,6 @@
 """
 Chemical formula parser.
 """
-from __future__ import division, print_function
 
 from copy import copy
 from math import pi, sqrt
@@ -15,7 +14,7 @@
 
 from .core import default_table, isatom, isisotope, ision, change_table
 from .constants import avogadro_number
-from .util import require_keywords, cell_volume
+from .util import cell_volume
 
 PACKING_FACTORS = dict(cubic=pi/6, bcc=pi*sqrt(3)/8, hcp=pi/sqrt(18),
                        fcc=pi/sqrt(18), diamond=pi*sqrt(3)/16)
@@ -306,7 +305,7 @@ def formula(compound=None, density=None, natural_density=None,
     return Formula(structure=structure, name=name, density=density,
                    natural_density=natural_density)
 
-class Formula(object):
+class Formula:
     """
     Simple chemical formula representation.
 
@@ -519,8 +518,7 @@ def volume(self, *args, **kw):
             packing_factor = PACKING_FACTORS[packing_factor.lower()]
         return V/packing_factor*1e-24
 
-    @require_keywords
-    def neutron_sld(self, wavelength=None, energy=None):
+    def neutron_sld(self, *, wavelength=None, energy=None):
         """
         Neutron scattering information for the molecule.
 
@@ -544,8 +542,7 @@ def neutron_sld(self, wavelength=None, energy=None):
         return neutron_sld(self.atoms, density=self.density,
                            wavelength=wavelength, energy=energy)
 
-    @require_keywords
-    def xray_sld(self, energy=None, wavelength=None):
+    def xray_sld(self, *, energy=None, wavelength=None):
         """
         X-ray scattering length density for the molecule.
 

periodictable/magnetic_ff.py

@@ -34,7 +34,7 @@ def formfactor_n(jn, q):
     return s_sq * (A * exp(-a*s_sq) + B * exp(-b*s_sq) + C * exp(-c*s_sq) + D)
 
 
-class MagneticFormFactor(object):
+class MagneticFormFactor:
     """
     Magnetic form factor for the ion.
 

periodictable/nsf.py

@@ -191,7 +191,7 @@
 from .core import Element, Isotope, default_table
 from .constants import (avogadro_number, planck_constant, electron_volt,
                         neutron_mass, atomic_mass_constant)
-from .util import require_keywords, parse_uncertainty
+from .util import parse_uncertainty
 
 __all__ = ['init', 'Neutron',
            'neutron_energy', 'neutron_wavelength',
@@ -330,7 +330,7 @@ def _CHECK_scattering_potential(sld):
     return (ENERGY_FACTOR/pi) * asarray(sld)
 
 _4PI_100 = 4*np.pi/100
-class Neutron(object):
+class Neutron:
     r"""
     Neutron scattering factors are attached to each element in the periodic
     table for which values are available.  If no information is available,
@@ -486,8 +486,7 @@ def scattering_by_wavelength(self, wavelength):
         sigma_s = _4PI_100*abs(b_c)**2 # 1 barn = 1 fm^2 1e-2 barn/fm^2
         return b_c, sigma_s
 
-    @require_keywords
-    def sld(self, wavelength=ABSORPTION_WAVELENGTH):
+    def sld(self, *, wavelength=ABSORPTION_WAVELENGTH):
         r"""
         Returns scattering length density for the element at natural
         abundance and density.
@@ -508,8 +507,7 @@ def sld(self, wavelength=ABSORPTION_WAVELENGTH):
             return None, None, None
         return self.scattering(wavelength=wavelength)[0]
 
-    @require_keywords
-    def scattering(self, wavelength=ABSORPTION_WAVELENGTH):
+    def scattering(self, *, wavelength=ABSORPTION_WAVELENGTH):
         r"""
         Returns neutron scattering information for the element at natural
         abundance and density.
@@ -665,8 +663,7 @@ def init(table, reload=False):
 # TODO: split incoherent into spin and isotope incoherence (eq 17-19 of Sears)
 # TODO: require parsed compound rather than including formula() keywords in api
 # Note: docs and function prototype are reproduced in __init__
-@require_keywords
-def neutron_scattering(compound, density=None,
+def neutron_scattering(compound, *, density=None,
                        wavelength=None, energy=None,
                        natural_density=None, table=None):
     r"""

periodictable/util.py

@@ -91,74 +91,3 @@ def cell_volume(a=None, b=None, c=None, alpha=None, beta=None, gamma=None):
     cgamma = cos(radians(gamma)) if gamma is not None else calpha
     V = a*b*c*sqrt(1 - calpha**2 - cbeta**2 - cgamma**2 + 2*calpha*cbeta*cgamma)
     return V
-
-def require_keywords(function):
-    r"""
-    Decorator which forces all keyword arguments to the function to be
-    explicitly named.
-
-    For example:
-
-        >>> @require_keywords
-        ... def fn(a, b, c=3): pass
-        >>> fn(1, 2, 3)
-        Traceback (most recent call last):
-        ...
-        TypeError: name=value required for c
-        >>> fn(1, 2, c=6)
-        >>> fn(b=1, a=2, c=6)
-
-    Variable arguments are not currently supported:
-
-        >>> @require_keywords
-        ... def fn(a, b, c=6, *args, **kw): pass
-        Traceback (most recent call last):
-        ...
-        NotImplementedError: only named arguments for now
-
-    .. Note:: The call signature is not preserved.
-
-    We can't preserve the function signature for the call since the only
-    way we can count the number of non-keyword arguments is to
-    use the \*args, \*\*kw call style.  Python 3+ provides the '\*' call
-    signature element which will force all keywords after '\*' to be named.
-    """
-    import functools
-    try:
-        from inspect import signature
-        getargspec = _getargspec_from_signature
-    except ImportError: # CRUFT: py 2.7 support
-        from inspect import getargspec
-
-    args, vararg, varkwd, defaults = getargspec(function)
-    if defaults is None:
-        defaults = []
-    named_args = args[:-len(defaults)]
-    named_kwds = args[-len(defaults):]
-    # Keep it simple for now
-    if vararg or varkwd:
-        raise NotImplementedError("only named arguments for now")
-    @functools.wraps(function)
-    def _require_kwds(*args, **kw):
-        if len(args) > len(named_args):
-            raise TypeError("name=value required for "+", ".join(named_kwds))
-        return function(*args, **kw)
-    return _require_kwds
-
-def _getargspec_from_signature(function):
-    """
-    Reproduce getargspec() interface using newer signature protocol
-    """
-    from inspect import signature
-
-    args, vararg, varkwd, defaults = [], None, None, []
-    sig = signature(function)
-    for p in sig.parameters.values():
-        args.append(p.name)
-        if p.default is not p.empty:
-            defaults.append(p.default)
-        if p.kind is p.VAR_POSITIONAL:
-            vararg = p.name
-        elif p.kind is p.VAR_KEYWORD:
-            varkwd = p.name
-    return args, vararg, varkwd, defaults

periodictable/xsf.py

@@ -193,7 +193,6 @@
 from .constants import (
     avogadro_number, planck_constant, speed_of_light, electron_volt,
     electron_radius)
-from .util import require_keywords
 
 def xray_wavelength(energy):
     r"""
@@ -243,7 +242,7 @@ def xray_energy(wavelength):
     """
     return planck_constant/electron_volt*speed_of_light/np.asarray(wavelength)*1e7
 
-class Xray(object):
+class Xray:
     """
     X-ray scattering properties for the elements. Refer help(periodictable.xsf)
     from command prompt for details.
@@ -271,8 +270,7 @@ def _gettable(self):
         return self._table
     sftable = property(_gettable, doc="X-ray scattering factor table (E,f1,f2)")
 
-    @require_keywords
-    def scattering_factors(self, energy=None, wavelength=None):
+    def scattering_factors(self, *, energy=None, wavelength=None):
         """
         X-ray scattering factors f', f''.
 
@@ -337,8 +335,7 @@ def f0(self, Q):
                                 charge=self.element.charge)
         return f
 
-    @require_keywords
-    def sld(self, wavelength=None, energy=None):
+    def sld(self, *, wavelength=None, energy=None):
         r"""
         X ray scattering length density.
 
@@ -382,8 +379,7 @@ def sld(self, wavelength=None, energy=None):
         return rho, irho
 
 # Note: docs and function prototype are reproduced in __init__
-@require_keywords
-def xray_sld(compound, density=None, natural_density=None,
+def xray_sld(compound, *, density=None, natural_density=None,
              wavelength=None, energy=None):
     """
     Compute xray scattering length densities for molecules.
@@ -435,8 +431,7 @@ def xray_sld(compound, density=None, natural_density=None,
     return rho, irho
 
 
-@require_keywords
-def index_of_refraction(compound, density=None, natural_density=None,
+def index_of_refraction(compound, *, density=None, natural_density=None,
                         energy=None, wavelength=None):
     """
     Calculates the index of refraction for a given compound
@@ -470,8 +465,7 @@ def index_of_refraction(compound, density=None, natural_density=None,
                       wavelength=wavelength)
     return 1 - wavelength**2/(2*pi)*(f1 + f2*1j)*1e-6
 
-@require_keywords
-def mirror_reflectivity(compound, density=None, natural_density=None,
+def mirror_reflectivity(compound, *, density=None, natural_density=None,
                         energy=None, wavelength=None,
                         angle=None, roughness=0):
     """